tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate

C22H35N3O6 — CID 135191882

IUPACtert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate
SMILESC[C@H](COc1ccc(N(C)C(=O)OC(C)(C)C)cc1N(C)C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O6/c1-15(23-19(27)30-21(2,3)4)13-29-18-11-10-16(12-17(18)24(8)14-26)25(9)20(28)31-22(5,6)7/h10-12,14-15H,13H2,1-9H3,(H,23,27)/t15-/m1/s1
InChIKeyVFIWAJZZTIYWGG-OAHLLOKOSA-N
MW437.54 g/mol
LogP3.94
Rot. Bonds7

About tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate

tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate (PubChem CID 135191882) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate
PubChem CID135191882
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Nametert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate
SMILESC[C@H](COc1ccc(N(C)C(=O)OC(C)(C)C)cc1N(C)C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O6/c1-15(23-19(27)30-21(2,3)4)13-29-18-11-10-16(12-17(18)24(8)14-26)25(9)20(28)31-22(5,6)7/h10-12,14-15H,13H2,1-9H3,(H,23,27)/t15-/m1/s1
InChIKeyVFIWAJZZTIYWGG-OAHLLOKOSA-N
XLogP3.94
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[2-[formyl(methyl)amino]-4-(hydrazinecarbonyl)phenoxy]propan-2-yl]carbamate
CID 139311785
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
CID 158285099
tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
CID 58925806
tert-butyl N-[1-[(5-amino-1H-indazol-6-yl)oxy]propan-2-yl]carbamate
CID 123462031
4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid
CID 134354057
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 163944476
(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 126673484
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate (CID 135191882) is tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate is C[C@H](COc1ccc(N(C)C(=O)OC(C)(C)C)cc1N(C)C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate?
The InChIKey is VFIWAJZZTIYWGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-15(23-19(27)30-21(2,3)4)13-29-18-11-10-16(12-17(18)24(8)14-26)25(9)20(28)31-22(5,6)7/h10-12,14-15H,13H2,1-9H3,(H,23,27)/t15-/m1/s1.
What are the key properties of tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate?
tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate has a molecular weight of 437.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate is sourced from PubChem (CID 135191882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).